2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid

C12H16N4O2 — CID 112755018

IUPAC2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ncncc1C#N)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-3-12(4-2,11(17)18)7-15-10-9(5-13)6-14-8-16-10/h6,8H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyGZALVUGYJQWYBW-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.65
Rot. Bonds6

About 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid

2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 112755018) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
PubChem CID112755018
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ncncc1C#N)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-3-12(4-2,11(17)18)7-15-10-9(5-13)6-14-8-16-10/h6,8H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyGZALVUGYJQWYBW-UHFFFAOYSA-N
XLogP1.65
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyanopyrimidin-4-yl)amino]acetic acid
CID 130541021
2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 113308560
7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid
CID 112754997
2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid
CID 115430040
4-(3-methylbut-2-enylamino)pyrimidine-5-carbonitrile
CID 130541128
4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile
CID 112755216
4-(2-methylsulfanylpropylamino)pyrimidine-5-carbonitrile
CID 130541106
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid
CID 115430013
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid
CID 114214902
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
2-ethyl-2-[[(3-methyl-4-pyridinyl)amino]methyl]butanoic acid
CID 115430164

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid (CID 112755018) is 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1ncncc1C#N)C(=O)O.
What is the InChIKey of 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is GZALVUGYJQWYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-12(4-2,11(17)18)7-15-10-9(5-13)6-14-8-16-10/h6,8H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 112755018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).